main.tex

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%  MAIN FILE — MD Engine Project Report
%  Course: Electronic Structure & Atomistic Modeling of Materials
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%  COLLABORATION INSTRUCTIONS:
%  Each section lives in its own file inside /sections/.
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\documentclass[12pt, a4paper]{article}

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\pagestyle{fancy}
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\rhead{\small MD Simulation — Krypton}
\lhead{\small ESAM Project Report}
\rfoot{\small\thepage}
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\begin{document}

% ---------- Title Page ----------
\begin{titlepage}
    \centering
    \vspace*{2cm}

    {\Large\sffamily\bfseries Electronic Structure \& Atomistic Modeling of Materials}\\[0.5em]
    {\large\sffamily Course Project}

    \vspace{1.5cm}
    \rule{\linewidth}{1.5pt}\\[0.4em]
    {\Huge\bfseries\sffamily Build Your Own\\[0.3em] MD Simulation}\\[0.4em]
    \rule{\linewidth}{1.5pt}

    \vspace{1.5cm}
    {\large\itshape Molecular Dynamics Engine for Krypton}\\[0.3em]
    {\normalsize Property Studied: Radial Distribution Function $g(r)$}

    \vspace{2cm}
    \begin{tabular}{rl}
        \textbf{Group Members:} & Devadath Sabarish \\
                                & Guddeti Sreeteja \\
                                & Himesh Katru \\
                                & Tanish Verma \\[1em]
        \textbf{Roll Numbers:}  & CO24BTECH11006 \\
        & CO24BTECH11009 \\
        & CO24BTECH11010 \\
        & CO24BTECH11023 \\[1em]
        \textbf{Submitted to:}  & Anuj Goyal \\[1em]
        \textbf{Date:}          & \today \\
    \end{tabular}

    \vfill
    {\small Department of Computational Engineering\\[0.2em]
    Indian Institute of Technology Hyderabad}
\end{titlepage}

% ---------- Abstract ----------
\input{sections/00_abstract}

% ---------- Table of Contents ----------
\newpage
\addtocontents{toc}{\protect\thispagestyle{fancy}}
\tableofcontents*
\newpage
% =============================================================
%  PART I: MODULE-WISE IMPLEMENTATION AND TESTING
% =============================================================
\part*{Module-wise Implementation and Testing}
\addcontentsline{toc}{part}{Module-wise Implementation and Testing}

\input{sections/01_module1_lj_potential}
\input{sections/02_module2_pbc_geometry}
\input{sections/03_module3_integrator}
\input{sections/04_module4_optimization}
\input{sections/05_module5_assembly}
\input{sections/06_module6_rdf}

% =============================================================
%  PART II: INTEGRATED ENGINE AND DIAGNOSTICS
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\newpage
\part*{Integrated Engine \& Diagnostic Analysis}
\addcontentsline{toc}{part}{Integrated Engine \& Diagnostic Analysis}

\input{sections/07_integrated_engine}
\input{sections/08_diagnostics}

% =============================================================
%  PART III: PHYSICAL PROPERTY ANALYSIS — KRYPTON
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\part*{Physical Property Analysis: Krypton}
\addcontentsline{toc}{part}{Physical Property Analysis: Krypton}

\input{sections/09_krypton_rdf}

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%  PART IV: FINAL CHALLENGE — MELTING
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\newpage
\part*{Final Project Challenge: Melting}
\addcontentsline{toc}{part}{Final Project Challenge: Melting}

\input{sections/10_melting}

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%  CONCLUSION
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\input{sections/11_conclusion}

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%  REFERENCES
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\input{sections/12_references}

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%  APPENDIX — AI Acknowledgement
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\appendix
\input{sections/A_ai_acknowledgement}

\end{document}